The Bristol University Chemical Dynamics Group studies the motions of the nuclei and the electrons in molecules during chemical reactions. We carry out theoretical calculations using quantum dynamics to support the interpretation of experimental studies of photodissociation and other reactive processes.

The availability of good quality potential energy surfaces from quantum chemical calculations permits 'first principles' calculations in many molecules with no more than about six atoms. Photodissociation often involves electronic rearrangements in which the nuclear motion proceeds on two or more such surfaces before the final molecular breakup.

For small molecules the reactive outcome is often restricted to a small subset of the product states which are energetically accessible. The evolution of quantum wavepackets for such molecules, calculated using the time-dependent Schrödinger equation, permits simulation of parent molecule absorption spectra, state-selective product energy disposal, and other signatures of the dynamics. It also facilitates the recognition of those potential energy features which control the dynamics. For other systems with facile vibrational energy redistribution statistical theories play a similar interpretative rôle. Recent applications have been to the photodissociation or reactions of H₂O, D₂O, H₂S, D₂S, HCO, HNO, NH₃, CH₄, HOCl, HFCO, Li + HF → LiF + H, SiH₂⁺, CH₃, OHF^-, CH3+OH, HOBr, Ar-H₂O, HN₃, IBr, Br₂, Br₂⁺, and BrCl⁺.

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